| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663731
Max Phase: Preclinical
Molecular Formula: C19H17N7O2
Molecular Weight: 375.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cnc(-n2ccc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n2)cn1
Standard InChI: InChI=1S/C19H17N7O2/c20-9-15-10-23-18(12-22-15)26-7-5-16(25-26)19(27)24-14-3-1-13(2-4-14)17-11-21-6-8-28-17/h1-5,7,10,12,17,21H,6,8,11H2,(H,24,27)/t17-/m1/s1
Standard InChI Key: FNOCGVSDQPCCKB-QGZVFWFLSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
Trace amine-associated receptor 1 899 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 375.39 | Molecular Weight (Monoisotopic): 375.1444 | AlogP: 1.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 1.34 | CX LogD: 0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.71 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):